Neutron Scattering Data Analysis 1990, Proceedings of the Conference on Neutron Scattering, 14-16 March 1990, Rutherford Appleton Laboratory, UKM. W. Johnson |
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Page 36
... obtained theoretically by energy minimization of their geometry using simple interatomic potentials ( e.g. Lennard - Jones ) . For large clusters , this approach suffers from the fact that the number of low- lying energy minima grows ...
... obtained theoretically by energy minimization of their geometry using simple interatomic potentials ( e.g. Lennard - Jones ) . For large clusters , this approach suffers from the fact that the number of low- lying energy minima grows ...
Page 98
... obtained from the Pawley refine- ment . Broad features dominate the maps with clear evidence of oscillations ... obtained , by iteration , in 64 cycles . The evolution of the en- tropy and chi - squared is presented in Figure 3 . 4000 + ...
... obtained from the Pawley refine- ment . Broad features dominate the maps with clear evidence of oscillations ... obtained , by iteration , in 64 cycles . The evolution of the en- tropy and chi - squared is presented in Figure 3 . 4000 + ...
Page 103
... obtained using the law of propagation of errors , assuming gaussian errors throughout . We shall consider only centrosymmetrical crystals in what follows . Quite a similar problem is the retrieval of the Patterson function in direct ...
... obtained using the law of propagation of errors , assuming gaussian errors throughout . We shall consider only centrosymmetrical crystals in what follows . Quite a similar problem is the retrieval of the Patterson function in direct ...
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Common terms and phrases
Acta Cryst algorithm applications approach atoms Bayesian beam Bragg peaks calculated configuration constraints coordinates corresponding cost function cross-section crystallographic Data Anal data analysis data set defined determined diffraction data diffractometer distribution elastic scattering energy error bars example experiment experimental Figure Fourier transform Gaussian GENIE GENIE-V3 histogram inelastic instrument intensity interpolation inverse ISIS likelihood function magnetic structure Markov chain matrix MaxEnt Reconstruction Maximum Entropy McGreevy measured method molecular MoO3 neutron diffraction neutron scattering normalisation normalization obtained optimisation optimization problems parameters Patterson map performed Phys plot positive powder diffraction presented at Neutron prior probability procedure quasielastic refinement reflectivity data resolution function ROTAX Rutherford Appleton Laboratory sample scan Scatt scattering law shown simulated annealing single crystal solution spectra spectrometer spectrum statistical structure factor symmetry temperature time-of-flight truncation UNIRAS unit cell vanadium vector wavelength workspace